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826 records · Page 46

Structure of active methyl-CoM reductase, Earth’s main methane producer

Summary Our work reveals the structure of the active state of Methyl-Coenzyme M Reductase (MCR), the key and rate-limiting enzyme in biological methane formation. We find large differences between the active Ni(I) and inactive Ni(II) proteins and provide insight into how nature makes and breaks the C-H bond of methane. The Ni(II)-F430 center in inactive MCR contains four planar nitrogen ligands, a lower axial glutamine oxo, and an upper axial thiolate. The Ni(I)-enzyme replaces the axial ligands with a single water. The one-electron redox change results in movement of the Ni ion and upward swing of the β-lactam ring in the tetrapyrrole coupled to a domino-like protein quake through second sphere residues, inter-subunit interactions, a substrate tunnel, affecting even the dimensions of the unit cell. These structural changes lead Ni(I)-MCR to release a charge clamp that, in the Ni(II) state, locks down substrate Coenzyme B. Determining the Ni(I)-MCR structure required development of rigorous anaerobic crystallographic techniques. Validation of the MCR redox state was accomplished by in-line and parallel spectroscopic and unit cell analyses. This structure has large implications for developing technologies to limit methane emissions and efficiently produce biofuels. Methodology described here will enhance structural biology for other oxygen-sensitive enzymes.

09 BIOMASS FUELS↗

A distinct subpopulation of membrane vesicles in Pseudomonas putida is enriched in enzymes for lignin catabolism

Bacterial membrane vesicles (MVs) mediate diverse microbial processes and are emerging as powerful biomedical tools, but MV population heterogeneity remains an open question. Here, we separate, enumerate, and characterize two MV populations from the soil bacterium Pseudomonas putida during growth with or without lignin-derived carbon, a major carbon source from plant cells in the rhizosphere. Small MVs (MV-S, diameter ~100 nm) were produced from all cultures, whereas large MVs (MV-L, diameter ~300 nm) were observed during the late stationary phase of lignin cultivations. MV-S contained selectively packaged proteins with diverse physiological functions, whereas the MV-L proteome was smaller and largely enriched in outer membrane proteins. Interestingly, enzymes known to mediate the catabolism of lignin-derived aromatic compounds were enriched in MV-S. Overall, this study highlights the need for careful consideration of MV populations in microbial systems.

59 BASIC BIOLOGICAL SCIENCES↗

Genome Engineering for Materials Synthesis: Workshop Report

The Biological Systems Science Division (BSSD) within the U.S. Department of Energy’s (DOE) Office of Biological and Environmental Research (BER) funds basic research on plants and microbes relevant to several DOE bioenergy and environmental mission areas. BSSD has a long history of developing and supporting genomic, molecular, and structural characterization of biological systems. This sustained focus has led to important discoveries and increased understanding of these systems, as well as translational pathways to new processes and products. BSSD research seeks to understand the fundamental genome-encoded properties of plants and microbes that can be harnessed or redesigned for beneficial purposes. Current emphases are leading to the discovery, development, and understanding of numerous plant and microbial species with traits suitable for the production of fuels and chemicals from renewable biomass or light. Additionally, BSSD supports research leading to an understanding of the complex and essential interactions among plants, microbial communities, and the environment. The processes by which living organisms synthesize intricate and potentially valuable inorganic biomaterials are gaining increasing attention. The application of genomic, molecular, and structural tools offers great potential to better understand and potentially exploit these widespread, yet still poorly understood, genome-encoded biosynthetic processes. To engage the relevant scientific communities in discussions of this research opportunity, BER convened the Genome Engineering for Materials Synthesis workshop on October 9–11, 2018 (see Appendices 1–3, pp. 45–48). Workshop participants defined opportunities and challenges for future efforts by considering a foundation of existing experimental work relevant to the biosynthesis of three classes of renewable inorganic biomaterials: (1) inorganic biominerals, (2) inorganic-organic hybrids, and (3) composites of inorganic materials and living cells.

59 BASIC BIOLOGICAL SCIENCES↗

Multiomics and deep learning dissect regulatory syntax in human development

Transcription factors establish cell identity during development by binding regulatory DNA in a sequence-specific manner, often promoting local chromatin accessibility and regulating gene expression1. Mapping accessible chromatin offers critical insights into transcriptional control, but available datasets for human development are restricted to bulk tissue, single organs or single modalities2. Here we present the Human Development Multiomic Atlas, a single-cell atlas of chromatin accessibility and gene expression from 817,740 fetal cells across 12 organs, spanning 203 cell types and more than 1 million candidate cis-regulatory elements, many of which exhibit organ-specific in vivo enhancer activity. Deep learning models trained to predict accessibility from local DNA sequence unravel a comprehensive lexicon of motifs that influence accessibility, including composite motifs exhibiting distinct syntactic constraints that are predicted to mediate transcription factor cooperativity. We identify ‘hard’ syntactic rules requiring precise motif spacing and orientation, ‘soft’ rules allowing flexible motif arrangements, and ubiquitous motifs inhibiting accessibility. Model-based interpretation of genetic variants reveals that disruption of motifs with positive and negative effects is associated with concordant effects on gene expression. Our work delineates how motif syntax governs cell-type-specific chromatin accessibility and provides a foundational resource for decoding cis-regulatory logic and interpreting genetic variation during human development.

59 BASIC BIOLOGICAL SCIENCES↗

Data from TropiRoot 1.0 database: tropical root characteristics across environments

TropiRoot 1.0 is a new tropical root database with root characteristics across environment gradients. It has data extracted from 104 new sources, resulting in more than 8000 rows of data (either species or community data). Most of the data in TropiRoot 1.0 includes root characteristics such as root biomass, morphology, root dynamics, mass fraction, architecture, anatomy, physiology and root chemistry. This initiative represents an approximately 30% increase in the currently available data for tropical roots in the Fine Root Ecology Database (FRED). TropiRoot 1.0, contains root characteristics from 25 different countries where seven are located in Asia, six in South America, five in Central America and the Caribbean, four in Africa, two in North America, and 1 in Oceania. Due to the volume of data, when ancillary data was available, including soil data, these data was either extracted and included in the database or their availability was recorded in an additional column. Multiple contributors checked the entries for outliers during the collation process to ensure data quality. For text-based observations, we examined all cells to ensure that their content relates to their specific categories. For numerical observations, we ordered each numerical value from least to greatest and plotted the values, checking apparent outliers against the data in their respective sources and correcting or removing incorrect or impossible values. Some data (soil and aboveground) have different columns for the same variable presented in different units, including originally published units, but root characteristics data had units converted to match the ones reported in FRED. By filling a gap from global databases, TropiRoot 1.0 expands our knowledge of otherwise so far underrepresented regions, and our ability to assess global trends. This advancement can be used to improve tropical forest representation in vegetation models.

54 ENVIRONMENTAL SCIENCES↗

Organophosphate Hydrolase (OPH) Designed as a Functional Monomer

Organophosphate hydrolase (OPH) mutants haveshown potential use as a medical countermeasure against a range of differentorganophosphorus compounds (OPs). OPH is typicallyexpressed in bacteria as a homodimer. Two separate monomers (~37kDa each) self‐assemble throughnon‐covalent bonding at the enzyme face close to the putative active site, andenzyme activity is dependent upon dimer formation. OPH homodimers do notsecrete expediently from mammalian cells and are often misfolded. This causespotential problems when trying to express the protein from a heterologous plasmidor viral delivery system. To enhance secretion of OPH from mammalian cells, wesought to increase protein solubility without catastrophic detriment toactivity and without addition of fusion proteins. To this end, we designed OPH tobe expressed as a functional monomer by joining two OPH subunits with a poly‐glycinelinker and expressing it as a single polypeptide in bacteria to evaluateactivity. We created the single polypeptide OPH with a tether 10 or 35 aminoacids in length between the two halves, and named them T10 and T35, respectively. Western blot analysis and paraoxon hydrolysis assays revealedthat T10 was being produced and there was a 71% loss in specific activity comparedto an untethered homodimer positive control. This was a surprise as we expectedT10 to have no enzymatic activity since the tether was too short to allowproper dimer formation. The T35 functional monomer (~76 kDa) was produced showing 29% loss of specific activity. Both T10 and T35 OPH showed high molecular weight aggregate formation greater than 250 kDa in dynamic light scattering and native polyacrylamide gels. Construction of a functional OPH monomer with activity against OPs is instrumental in designing secretable OPHs for adeno‐associatedviral expression. It may also prove useful in the development of chimeric OPHs for maintaining control over the composition of each OPH half, allowing blended activities against a combination of organophosphorus substrates. This is the first attempt known for producing OPH as a functional monomer. Support or Funding Information The views expressed in this abstract are those of the author(s) and do not reflect the official policy of the Department of Army, Department of Defense, or the U.S. Government. This research was supported by the Defense Threat Reduction Agency – Joint Science and Technology Office, Medical S&T Division. This research was supported in part by an appointment to the Postgraduate Research Participation Program at the U.S. Army Medical Research Institute of Chemical Defense administered by the Oak Ridge Institute for Science and Education through an interagency agreement between the U.S. Department of Energy and USAMRMC. This abstract is from the Experimental Biology 2018 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Baker, Cetara↗

High compressive energy absorption and shape recovery behavior of additively manufactured textile-inspired cylindrical braided metamaterials

Mechanical metamaterials (MMs) are engineered structures with unique mechanical properties that arise from their unique spatial arrangement or lattice-like structure. The most commonly designed MMs such as honeycomb and re-entrant auxetics are prone to failure at the sharp corners and weak joints due to the increased stress concentration under deformation. To mitigate this challenge, braided MM structures involving intertwining threads of nylon—forming curved unit cells—have been studied. These textile-inspired cylindrical braided metamaterials (CBMMs) with contrasting unit cells, namely diamond and regular CBMMs, were fabricated by 3D printing. The layer-by-layer deposited structure built by fused filament fabrication delivered an assembly of overlapped threads that are fused at the contact point. To understand deformation behavior of these MMs, finite element models were developed for various load scenarios including quasi-static compression, cyclic and creep loads at room temperature. Stress distribution, deformation mechanisms, and failure modes were analyzed and validated by experiments to analyze the geometries and associated performance. The diamond CBMMs showed stress softening at 30 % compressive strain, withstanding a load of ∼440 N, whereas the regular CBMMs at 50 % strain experienced ∼250 N. The diamond CBMMs delivered higher creep resistance under sustained load and better energy absorption under cyclic loading than the regular CBMMs. The latter, however, exhibited 94 % shape recovery in contrast to 88 % recovery in former prototype during their first cyclic load. In conclusion, this study helps design mechanical lightweight devices that endure significant sustained load and exhibit enhanced energy absorption and shape recovery characteristics in cyclic loading.

Creep↗

Accurate Time-Dependent Traveling-Wave Tube Model Developed for Computational Bit-Error-Rate Testing

The phenomenal growth of the satellite communications industry has created a large demand for traveling-wave tubes (TWT's) operating with unprecedented specifications requiring the design and production of many novel devices in record time. To achieve this, the TWT industry heavily relies on computational modeling. However, the TWT industry's computational modeling capabilities need to be improved because there are often discrepancies between measured TWT data and that predicted by conventional two-dimensional helical TWT interaction codes. This limits the analysis and design of novel devices or TWT's with parameters differing from what is conventionally manufactured. In addition, the inaccuracy of current computational tools limits achievable TWT performance because optimized designs require highly accurate models. To address these concerns, a fully three-dimensional, time-dependent, helical TWT interaction model was developed using the electromagnetic particle-in-cell code MAFIA (Solution of MAxwell's equations by the Finite-Integration-Algorithm). The model includes a short section of helical slow-wave circuit with excitation fed by radiofrequency input/output couplers, and an electron beam contained by periodic permanent magnet focusing. A cutaway view of several turns of the three-dimensional helical slow-wave circuit with input/output couplers is shown. This has been shown to be more accurate than conventionally used two-dimensional models. The growth of the communications industry has also imposed a demand for increased data rates for the transmission of large volumes of data. To achieve increased data rates, complex modulation and multiple access techniques are employed requiring minimum distortion of the signal as it is passed through the TWT. Thus, intersymbol interference (ISI) becomes a major consideration, as well as suspected causes such as reflections within the TWT. To experimentally investigate effects of the physical TWT on ISI would be prohibitively expensive, as it would require manufacturing numerous amplifiers, in addition to acquiring the required digital hardware. As an alternative, the time-domain TWT interaction model developed here provides the capability to establish a computational test bench where ISI or bit error rate can be simulated as a function of TWT operating parameters and component geometries. Intermodulation products, harmonic generation, and backward waves can also be monitored with the model for similar correlations. The advancements in computational capabilities and corresponding potential improvements in TWT performance may prove to be the enabling technologies for realizing unprecedented data rates for near real time transmission of the increasingly larger volumes of data demanded by planned commercial and Government satellite communications applications. This work is in support of the Cross Enterprise Technology Development Program in Headquarters' Advanced Technology & Mission Studies Division and the Air Force Office of Scientific Research Small Business Technology Transfer programs.

Kory, Carol L.↗

Dual-precipitates enhance fatigue resistance in an additively manufactured high-entropy alloy

To accomplish the intense desire of high-strength materials for enhanced energy-efficiency, recent research applies a combined strategy of additive-manufacturing and precipitation-strengthening in high entropy alloys. In a context, Al 0.2 Co 1.5 CrFeNi 1.5 Ti 0.3 nanoprecipitation-strengthened system was developed, demonstrating very convincing strength and toughness. Moreover, additive-manufacturing facilitated additional strength by well-decorated cell-boundaries with blocky L2 1 precipitates and homogeneously distributed L1 2 precipitates. However, fatigue research of this alloy remained unexplored despite being the main precursor for structural applications. In this study low-cycle fatigue behavior of this alloy in both as-built and precipitation-strengthened (aged) conditions has been explored, combined with in-situ neutron diffraction investigation. Findings revealed a substantial cyclic-stress profile and a notable fatigue-life below ±0.50% strain-amplitude, exceeding 10 5 cycles at ±0.30% strain-amplitude. These demonstrate the potential to carry higher payloads with marked engineering-reliability. Residual-stress estimation revealed strain-compatibility between the matrix and L1 2 precipitate, indicating a crack-initiation immune interface. A comparative examination of dislocation character revealed shifting towards pure edge-character in aged alloy indicates precipitates promoted planar-slip during deformation.

36 MATERIALS SCIENCE↗

Application for a Permit to Operate a Class III Solid Waste Disposal Site at the Nevada Test Site Area 5 Asbestiform Low-Level Solid Waste Disposal Site

The NTS solid waste disposal sites must be permitted by the state of Nevada Solid Waste Management Authority (SWMA). The SWMA for the NTS is the Nevada Division of Environmental Protection, Bureau of Federal Facilities (NDEP/BFF). The U.S. Department of Energy's National Nuclear Security Administration Nevada Site Office (NNSA/NSO) as land manager (owner), and National Security Technologies (NSTec), as operator, will store, collect, process, and dispose all solid waste by means that do not create a health hazard, a public nuisance, or cause impairment of the environment. NTS disposal sites will not be included in the Nye County Solid Waste Management Plan. The NTS is located approximately 105 kilometers (km) (65 miles [mi]) northwest of Las Vegas, Nevada (Figure 1). The U.S. Department of Energy (DOE) is the federal lands management authority for the NTS, and NSTec is the Management and Operations contractor. Access on and off the NTS is tightly controlled, restricted, and guarded on a 24-hour basis. The NTS has signs posted along its entire perimeter. NSTec is the operator of all solid waste disposal sites on the NTS. The Area 5 RWMS is the location of the permitted facility for the Solid Waste Disposal Site (SWDS). The Area 5 RWMS is located near the eastern edge of the NTS (Figure 2), approximately 26 km (16 mi) north of Mercury, Nevada. The Area 5 RWMS is used for the disposal of low-level waste (LLW) and mixed low-level waste. Many areas surrounding the RWMS have been used in conducting nuclear tests. A Notice of Intent to operate the disposal site as a Class III site was submitted to the state of Nevada on January 28, 1994, and was acknowledged as being received in a letter to the NNSA/NSO on August 30, 1994. Interim approval to operate a Class III SWDS for regulated asbestiform low-level waste (ALLW) was authorized on August 12, 1996 (in letter from Paul Liebendorfer to Runore Wycoff), with operations to be conducted in accordance with the ''Management Plan for the Disposal of Low-Level Waste with Regulated Asbestos Waste.'' A requirement of the authorization was that on or before October 9, 1999, a permit was required to be issued. Because of NDEP and NNSA/NSO review cycles, the final permit was issued on April 5, 2000, for the operation of the Area 5 Low-Level Waste Disposal Site, utilizing Pit 7 (P07) as the designated disposal cell. The original permit applied only to Pit 7, with a total design capacity of 5,831 cubic yards (yd{sup 3}) (157,437 cubic feet [ft{sup 3}]). NNSA/NSO is expanding the SWDS to include the adjacent Upper Cell of Pit 6 (P06), with an additional capacity of 28,037 yd{sup 3} (756,999 ft{sup 3}) (Figure 3). The proposed total capacity of ALLW in Pit 7 and P06 will be approximately 33,870 yd{sup 3} (0.9 million ft{sup 3}). The site will be used for the disposal of regulated ALLW, small quantities of low-level radioactive hydrocarbon-burdened (LLHB) media and debris, LLW, LLW that contains PCB Bulk Product Waste greater than 50 ppm that leaches at a rate of less than 10 micrograms of PCB per liter of water, and small quantities of LLHB demolition and construction waste (hereafter called permissible waste). Waste containing free liquids, or waste that is regulated as hazardous waste under the Resource Conservation and Recovery Act (RCRA) or state-of-generation hazardous waste regulations, will not be accepted for disposal at the site. The only waste regulated under the Toxic Substances Control Act (TSCA) that will be accepted at the disposal site is regulated asbestos-containing materials (RACM). The term asbestiform is used throughout this document to describe this waste. Other TSCA waste (i.e., polychlorinated biphenyls [PCBs]) will not be accepted for disposal at the SWDS. The disposal site will be used as a depository of permissible waste generated both on site and off site. All generators designated by NNSA/NSO will be eligible to dispose regulated ALLW at the Asbestiform Low-Level Waste Disposal Site in accordance with the U.S. Department of Energy, Nevada Operations Office (DOE/NV) 325, Nevada Test Site Waste Acceptance Criteria (NTSWAC, current revision). Approval will be given by NNSA/NSO to generators that have successfully demonstrated through process knowledge (PK) and/or sampling and analysis that the waste is low-level, contains asbestiform material, and does not contain prohibited waste materials. Each waste stream will be approved through the Radioactive Waste Acceptance Program (RWAP), which ensures that the waste meets acceptance requirements outlined in the NTS Class III Permit and the NTSWAC.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Corrective Action Decision Document/Closure Report for Corrective Action Unit 375: Area 30 Buggy Unit Craters, Nevada National Security Site, Nevada, Revision 0 with ROTC 1

Corrective Action Unit 375 comprises three corrective action sites (CASs): (1) 25-23-22, Contaminated Soils Site; (2) 25-34-06, Test Cell A Bunker; and (3) 30-45-01, U-30a, b, c, d, e Craters. The purpose of this CADD/CR is to provide justification and documentation supporting the recommendation that no further corrective action is needed for CAU 375 based on the implementation of corrective action of closure in place with administrative controls at CAS 25-23-22, no further action at CAS 25-34-06, and closure in place with administrative controls and removal of potential source material (PSM) at CAS 30-45-01. Corrective action investigation (CAI) activities were performed from July 28, 2010, through April 4, 2011, as set forth in the Corrective Action Investigation Plan for Corrective Action Unit 375: Area 30 Buggy Unit Craters. The approach for the CAI was divided into two facets: investigation of the primary release of radionuclides, and investigation of other releases (migration in washes and chemical releases). The purpose of the CAI was to fulfill data needs as defined during the data quality objective (DQO) process. The CAU 375 dataset of investigation results was evaluated based on the data quality assessment. This assessment demonstrated the dataset is acceptable for use in fulfilling the DQO data needs. Investigation results were evaluated against final action levels (FALs) established in this document. A radiological dose FAL of 25 millirem per year was established based on the Remote Work Area exposure scenario (336 hours of annual exposure). Radiological doses exceeding the FAL were assumed to be present within the default contamination boundaries at CASs 25-23-22 and 30-45-01. No contaminants were identified at CAS 25-34-06, and no corrective action is necessary. Potential source material in the form of lead plate, lead-acid batteries, and oil within an abandoned transformer were identified at CAS 30-45-01, and corrective actions were undertaken that consisted of removing the PSM. Use restrictions and warning signs were implemented for the remaining radiological contamination at CASs 25-23-22 and 30-45-01. These use restrictions were recorded in the FFACO database; the U.S. Department of Energy, National Nuclear Security Administration Nevada Site Office (NNSA/NSO) Facility Information Management System; and the NNSA/NSO CAU/CAS files. Therefore, NNSA/NSO provides the following recommendations: (1) No further corrective actions are necessary for CAU 375; (2) A Notice of Completion to NNSA/NSO is requested from the Nevada Division of Environmental Protection for closure of CAU 375; and (3) Move CAU 375 from Appendix III to Appendix IV of the FFACO.

54 ENVIRONMENTAL SCIENCES↗

Final Report for CCS Cross-Layer Reliability Visioning Study

The geometric rate of improvement of transistor size and integrated circuit performance known as Moore's Law has been an engine of growth for our economy, enabling new products and services, creating new value and wealth, increasing safety, and removing menial tasks from our daily lives. Affordable, highly integrated components have enabled both life-saving technologies and rich entertainment applications. Anti-lock brakes, insulin monitors, and GPS-enabled emergency response systems save lives. Cell phones, internet appliances, virtual worlds, realistic video games, and mp3 players enrich our lives and connect us together. Over the past 40 years of silicon scaling, the increasing capabilities of inexpensive computation have transformed our society through automation and ubiquitous communications. Looking forward, increasing unpredictability threatens our ability to continue scaling integrated circuits at Moore's Law rates. As the transistors and wires that make up integrated circuits become smaller, they display both greater differences in behavior among devices designed to be identical and greater vulnerability to transient and permanent faults. Conventional design techniques expend energy to tolerate this unpredictability by adding safety margins to a circuit's operating voltage, clock frequency or charge stored per bit. However, the rising energy costs needed to compensate for increasing unpredictability are rapidly becoming unacceptable in today's environment where power consumption is often the limiting factor on integrated circuit performance and energy efficiency is a national concern. Reliability and energy consumption are both reaching key inflection points that, together, threaten to reduce or end the benefits of feature size reduction. To continue beneficial scaling, we must use a cross-layer, Jull-system-design approach to reliability. Unlike current systems, which charge every device a substantial energy tax in order to guarantee correct operation in spite of rare events, such as one high-threshold transistor in a billion or one erroneous gate evaluation in an hour of computation, cross-layer reliability schemes make reliability management a cooperative effort across the system stack, sharing information across layers so that they only expend energy on reliability when an error actually occurs. Figure 1 illustrates an example of such a system that uses a combination of information from the application and cheap architecture-level techniques to detect errors. When an error occurs, mechanisms at higher levels in the stack correct the error, efficiently delivering correct operation to the user in spite of errors at the device or circuit levels. In the realms of memory and communication, engineers have a long history of success in tolerating unpredictable effects such as fabrication variability, transient upsets, and lifetime wear using information sharing, limited redundancy, and cross-layer approaches that anticipate, accommodate, and suppress errors. Networks use a combination of hardware and software to guarantee end-toend correctness. Error-detection and correction codes use additional information to correct the most common errors, single-bit transmission errors. When errors occur that cannot be corrected by these codes, the network protocol requests re-transmission of one or more packets until the correct data is received. Similarly, computer memory systems exploit a cross-layer division of labor to achieve high performance with modest hardware. Rather than demanding that hardware alone provide the virtual memory abstraction, software page-fault and TLB-miss handlers allow a modest piece of hardware, the TLB, to handle the common-case operations on a cyc1e-by-cycle basis while infrequent misses are handled in system software. Unfortunately, mitigating logic errors is not as simple or as well researched as memory or communication systems. This lack of understanding has led to very expensive solutions. For example, triple-modular redundancy masks errors by triplicating computations in either time or area. This mitigation methods imposes a 200% increase in energy consumption for every operation, not just the uncommon failure cases. At a time when computation is rapidly becoming part of our critical civilian and military infrastructure and decreasing costsfor computation are fueling our economy and our well being, we cannot afford increasingly unreliable electronics or a stagnation in capabilities per dollar, watt, or cubic meter. If researchers are able to develop techniques that tolerate the growing unpredictability of silicon devices, Moore's Law scaling should continue until at least 2022. During this 12-year time period, transistors, which are the building blocks of electronic devices, will scale their dimensions (feature sizes) from 45nm to 4.5nm.

99 GENERAL AND MISCELLANEOUS↗

Composition, Activity, and Stability of IrO x Oxygen Evolution Reaction Electrocatalysts

The oxygen evolution reaction (OER) is integral to several electrochemical energy conversion and storage technologies, including carbon dioxide reduction to value added fuels, nitrogen reduction to ammonia, reversible fuel cells, rechargeable metal−air batteries, and water electrolysis to produce hydrogen. Iridium oxide (IrO x ) is widely recognized as the benchmark OER catalyst for acidic environments. Despite widespread use of IrO x catalysts, most notably in proton-exchange membrane water electrolyzers (PEMWEs), a comprehensive understanding of the physicochemical properties of commercial catalysts and the impact of these properties on both the activity and stability of these catalysts is lacking. Here, we study commercial IrO x catalysts with different physicochemical properties, three nominally considered amorphous and three rutile, to elucidate how structural and compositional variations affect OER activity and stability. Utilizing standardized aqueous electrochemical protocols, time-resolved dissolution quantification using inductively-coupled plasma mass spectrometry, and physicochemical characterization, including multiple synchrotron X-ray techniques, we systematically correlate catalyst properties with OER performance and degradation behavior aided by principal component analysis (PCA). Our results demonstrate the general trend of amorphous IrO x having higher intrinsic activity but limited stability and crystalline rutile IrO 2 having lower activity but enhanced stability against dissolution. The trends within the amorphous and rutile catalyst groups correlate with inherent material properties, including phase composition and structure, crystallinity, particle size, surface area, and surface structure/chemistry. Notably, we identify a rutile catalyst with the largest crystallite/ domain sizes, moderate surface area, a small fraction of hydrous phase, and a favorable pore structure (trimodal distributions of pore sizes ranging from 2−5 nm) that exhibits the best balance between activity and stability among the six catalysts studied here. These findings illustrate a fundamental structure-governed trade-off between activity and stability and highlight the critical role of surface chemistry modification and structure engineering in IrO x catalyst optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

MIBiG 4.0: advancing biosynthetic gene cluster curation through global collaboration

Specialized or secondary metabolites are small molecules of biological origin, often showing potent biological activities with applications in agriculture, engineering and medicine. Usually, the biosynthesis of these natural products is governed by sets of co-regulated and physically clustered genes known as biosynthetic gene clusters (BGCs). To share information about BGCs in a standardized and machine-readable way, the Minimum Information about a Biosynthetic Gene cluster (MIBiG) data standard and repository was initiated in 2015. Since its conception, MIBiG has been regularly updated to expand data coverage and remain up to date with innovations in natural product research. Here, we describe MIBiG version 4.0, an extensive update to the data repository and the underlying data standard. In a massive community annotation effort, 267 contributors performed 8304 edits, creating 557 new entries and modifying 590 existing entries, resulting in a new total of 3059 curated entries in MIBiG. Particular attention was paid to ensuring high data quality, with automated data validation using a newly developed custom submission portal prototype, paired with a novel peer-reviewing model. MIBiG 4.0 also takes steps towards a rolling release model and a broader involvement of the scientific community. MIBiG 4.0 is accessible online at https://mibig.secondarymetabolites.org/.

59 BASIC BIOLOGICAL SCIENCES↗

Dark Energy Survey Year 6 results: cell-based coadds and METADETECTION weak lensing shape catalogue

We present the metadetection weak lensing galaxy shape catalogue from the 6-yr Dark Energy Survey (DES Y6) imaging data. This data set is the final release from DES, spanning 4422 deg 2 of the southern sky. We describe how the catalogue was constructed, including the two new major processing steps, cell-based image coaddition, and shear measurements with metadetection. The DES Y6 M etadetection weak lensing shape catalogue consists of 151 922 791 galaxies detected over riz bands, with an effective number density of n eff = 8.22 galaxies per arcmin 2 and shape noise of σ e = 0.29. We carry out a suite of validation tests on the catalogue, including testing for point spread function (PSF) leakage, testing for the impact of PSF modelling errors, and testing the correlation of the shear measurements with galaxy, PSF, and survey properties. In addition to demonstrating that our catalogue is robust for weak lensing science, we use the DES Y6 image simulation suite to estimate the overall multiplicative shear bias of our shear measurement pipeline. We find no detectable multiplicative bias at the roughly half-per cent level, with m = (3.4 ± 6.1) x 10 –3 , at 3σ uncertainty. This is the first time both cell-based coaddition and Metadetection algorithms are applied to observational data, paving the way to the Stage-IV weak lensing surveys.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗